Calenduloside D

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  • Identifiers

    CAS number
    58231-98-4

    Molecular formula
    C54H88O23

    SMILES
    C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O[C@H]8[C@@H]([C@H]([C@H]([C@H](O8)CO)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O

    Safety labels

  • Odor profile

    Fragrance
    Odorless 57.29%
    Woody 37.05%
    Sweet 30.86%
    Spicy 26.77%
    Cooling 25.63%
    Amber 23.87%
    Balsamic 23.67%
    Dry 22.57%
    Mint 21.62%
    Warm 20.58%

     

    Flavor
    Bitter 53.95%
    Sweet 39.34%
    Odorless 33.57%
    Fatty 30.48%
    Sweet-like 28.39%
    Bland 24.18%
    Cedarleaf 21.49%
    Patchouli 21.13%
    Mentholic 20.83%
    Old paper 20.81%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    3.32 (weak acid)

    Molecular weight
    1105.3 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    3209°C

    Flash point

    • 219.99 ˚C est.

  • Synonyms

    • Calenduloside D
    • UNII-836A2PAK5H
    • 836A2PAK5H
    • 58231-98-4
    • Olean-12-en-28-oic acid, 3-((o-beta-D-galactopyranosyl-(1->3)-O-(beta-D-glucopyranosyl-(1->2))-beta-D-glucopyranosyl)oxy)-, beta-D-glucopyranosyl ester, (3beta)-
    • DTXSID40206968
    • RefChem:31095
    • DTXCID70129459
    • Q27269404
    • OLEAN-12-EN-28-OIC ACID, 3-((O-.BETA.-D-GALACTOPYRANOSYL-(1->3)-O-(.BETA.-D-GLUCOPYRANOSYL-(1->2))-.BETA.-D-GLUCOPYRANOSYL)OXY)-, .BETA.-D-GLUCOPYRANOSYL ESTER, (3.BETA.)-
    • 58231-98-4

  • Applications

    Calenduloside D, CAS 58231-98-4, is a triterpene glycoside isolated from Calendula officinalis. In practice, it is regarded as a natural surfactant and emulsifier with potential use as a mild surfactant and emulsion stabilizer in cosmetic and personal care formulations (shampoos, cleansers); as a foaming/emulsifying agent in household cleaning products; as a surfactant or stabilizer in coatings, inks, and plastic formulations to improve dispersion and film formation; and as a potential intermediate in the synthesis of bio-based additives for polymers and coatings. Its use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.69
    methanol 16.39
    isopropanol 0.58
    water 0.08
    ethyl acetate 1.79
    n-propanol 0.96
    acetone 3.76
    n-butanol 0.38
    acetonitrile 1.44
    DMF 43.5
    toluene 0.53
    isobutanol 0.37
    1,4-dioxane 7.54
    methyl acetate 2.65
    THF 13.6
    2-butanone 2.18
    n-pentanol 0.35
    sec-butanol 0.36
    n-hexane 0.02
    ethylene glycol 3.74
    NMP 40.94
    cyclohexane 0.04
    DMSO 37.73
    n-butyl acetate 0.78
    n-octanol 0.54
    chloroform 3.23
    n-propyl acetate 0.91
    acetic acid 20.98
    dichloromethane 3.11
    cyclohexanone 2.62
    propylene glycol 3.25
    isopropyl acetate 1.05
    DMAc 36.5
    2-ethoxyethanol 6.05
    isopentanol 0.22
    n-heptane 0.04
    ethyl formate 1.83
    1,2-dichloroethane 1.49
    n-hexanol 0.31
    2-methoxyethanol 14.04
    isobutyl acetate 0.48
    tetrachloromethane 0.38
    n-pentyl acetate 1.43
    transcutol 13.38
    n-heptanol 0.61
    ethylbenzene 0.19
    MIBK 0.72
    2-propoxyethanol 6.58
    tert-butanol 0.47
    MTBE 0.47
    2-butoxyethanol 4.66
    propionic acid 2.87
    o-xylene 0.39
    formic acid 27.97
    diethyl ether 0.73
    m-xylene 0.37
    p-xylene 0.26
    chlorobenzene 0.58
    dimethyl carbonate 6.49
    n-octane 0.03
    formamide 20.58
    cyclopentanone 7.74
    2-pentanone 1.3
    anisole 1.11
    cyclopentyl methyl ether 1.98
    gamma-butyrolactone 13.53
    1-methoxy-2-propanol 7.23
    pyridine 4.68
    3-pentanone 1.41
    furfural 15.2
    n-dodecane 0.02
    diethylene glycol 9.45
    diisopropyl ether 0.16
    tert-amyl alcohol 0.36
    acetylacetone 5.57
    n-hexadecane 0.02
    acetophenone 1.88
    methyl propionate 3.36
    isopentyl acetate 0.61
    trichloroethylene 5.36
    n-nonanol 0.58
    cyclohexanol 0.36
    benzyl alcohol 1.29
    2-ethylhexanol 0.18
    isooctanol 0.39
    dipropyl ether 0.64
    1,2-dichlorobenzene 0.7
    ethyl lactate 1.91
    propylene carbonate 4.44
    n-methylformamide 16.42
    2-pentanol 0.2
    n-pentane 0.03
    1-propoxy-2-propanol 3.44
    1-methoxy-2-propyl acetate 3.81
    2-(2-methoxypropoxy) propanol 4.08
    mesitylene 0.2
    ε-caprolactone 3.13
    p-cymene 0.19
    epichlorohydrin 10.16
    1,1,1-trichloroethane 0.85
    2-aminoethanol 3.97
    morpholine-4-carbaldehyde 36.37
    sulfolane 30.57
    2,2,4-trimethylpentane 0.01
    2-methyltetrahydrofuran 1.97
    n-hexyl acetate 1.41
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 5.56
    sec-butyl acetate 0.49
    tert-butyl acetate 1.19
    decalin 0.02
    glycerin 10.8
    diglyme 12.4
    acrylic acid 7.38
    isopropyl myristate 0.34
    n-butyric acid 1.85
    acetyl acetate 2.72
    di(2-ethylhexyl) phthalate 0.79
    ethyl propionate 0.96
    nitromethane 33.66
    1,2-diethoxyethane 2.02
    benzonitrile 0.91
    trioctyl phosphate 0.49
    1-bromopropane 0.33
    gamma-valerolactone 24.1
    n-decanol 0.33
    triethyl phosphate 0.69
    4-methyl-2-pentanol 0.14
    propionitrile 0.77
    vinylene carbonate 5.53
    1,1,2-trichlorotrifluoroethane 24.1
    DMS 2.73
    cumene 0.13
    2-octanol 0.3
    2-hexanone 0.82
    octyl acetate 0.71
    limonene 0.23
    1,2-dimethoxyethane 7.6
    ethyl orthosilicate 0.59
    tributyl phosphate 0.42
    diacetone alcohol 2.78
    N,N-dimethylaniline 1.04
    acrylonitrile 2.31
    aniline 0.92
    1,3-propanediol 2.62
    bromobenzene 0.51
    dibromomethane 1.16
    1,1,2,2-tetrachloroethane 3.55
    2-methyl-cyclohexyl acetate 0.77
    tetrabutyl urea 0.9
    diisobutyl methanol 0.13
    2-phenylethanol 1.21
    styrene 0.24
    dioctyl adipate 0.94
    dimethyl sulfate 15.54
    ethyl butyrate 0.8
    methyl lactate 7.38
    butyl lactate 2.06
    diethyl carbonate 0.61
    propanediol butyl ether 5.15
    triethyl orthoformate 1.05
    p-tert-butyltoluene 0.21
    methyl 4-tert-butylbenzoate 3.31
    morpholine 7.49
    tert-butylamine 0.14
    n-dodecanol 0.19
    dimethoxymethane 18.64
    ethylene carbonate 2.97
    cyrene 8.86
    2-ethoxyethyl acetate 4.28
    2-ethylhexyl acetate 0.46
    1,2,4-trichlorobenzene 1.21
    4-methylpyridine 2.06
    dibutyl ether 0.33
    2,6-dimethyl-4-heptanol 0.13
    DEF 3.63
    dimethyl isosorbide 8.41
    tetrachloroethylene 2.76
    eugenol 3.27
    triacetin 4.55
    span 80 3.75
    1,4-butanediol 1.27
    1,1-dichloroethane 0.78
    2-methyl-1-pentanol 0.21
    methyl formate 15.3
    2-methyl-1-butanol 0.24
    n-decane 0.04
    butyronitrile 0.39
    3,7-dimethyl-1-octanol 0.28
    1-chlorooctane 0.18
    1-chlorotetradecane 0.05
    n-nonane 0.03
    undecane 0.03
    tert-butylcyclohexane 0.02
    cyclooctane 0.03
    cyclopentanol 0.88
    tetrahydropyran 1.54
    tert-amyl methyl ether 0.45
    2,5,8-trioxanonane 7.81
    1-hexene 0.08
    2-isopropoxyethanol 2.54
    2,2,2-trifluoroethanol 8.75
    methyl butyrate 1.16

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction